| Molecule Category | Free-form |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | RHAIIOHVHKOIFR-UHFFFAOYSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 |
| AlogP | 2.14 |
| Hydrogen Bond Acceptor | 4.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 44.76 |
| Heavy Atoms | 16.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL2252089 |
| PubChem | 71369954 |
| ZINC | ZINC62170150 |
CONTENTS
